Entering Link 1 = C:\G09W\l1.exe PID= 2304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\antifreq.chk ------------------------------------- # freq b3lyp/3-21g* geom=connectivity ------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------- Anti freq --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75427 0.17293 -0.10366 H -0.89228 1.23936 0.11838 H -1.3588 -0.39854 0.61129 C 0.75427 -0.17293 0.10366 H 1.3588 0.39854 -0.61129 H 0.89228 -1.23936 -0.11838 C -1.20354 -0.12838 -1.51416 H -0.72171 0.4591 -2.29533 C 1.20354 0.12838 1.51416 H 0.72171 -0.4591 2.29533 C -2.10102 -1.05525 -1.84432 H -2.37815 -1.24534 -2.87628 H -2.59892 -1.65908 -1.09023 C 2.10102 1.05525 1.84432 H 2.59892 1.65908 1.09023 H 2.37815 1.24534 2.87628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754266 0.172927 -0.103663 2 1 0 -0.892284 1.239356 0.118379 3 1 0 -1.358798 -0.398540 0.611286 4 6 0 0.754266 -0.172927 0.103663 5 1 0 1.358798 0.398540 -0.611286 6 1 0 0.892284 -1.239356 -0.118379 7 6 0 -1.203538 -0.128385 -1.514162 8 1 0 -0.721711 0.459099 -2.295332 9 6 0 1.203538 0.128385 1.514162 10 1 0 0.721711 -0.459099 2.295332 11 6 0 -2.101017 -1.055246 -1.844319 12 1 0 -2.378154 -1.245341 -2.876280 13 1 0 -2.598923 -1.659085 -1.090231 14 6 0 2.101017 1.055246 1.844319 15 1 0 2.598923 1.659085 1.090231 16 1 0 2.378154 1.245341 2.876280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098009 0.000000 3 H 1.096898 1.772934 0.000000 4 C 1.561495 2.169305 2.184862 0.000000 5 H 2.184862 2.511325 3.084697 1.096898 0.000000 6 H 2.169305 3.063454 2.511325 1.098009 1.772934 7 C 1.510676 2.152390 2.148167 2.540145 2.767382 8 H 2.210513 2.542419 3.096749 2.886717 2.677348 9 C 2.540145 2.752260 2.767382 1.510676 2.148167 10 H 2.886717 3.198257 2.677348 2.210513 3.096749 11 C 2.520324 3.252448 2.648046 3.567318 3.950213 12 H 3.512251 4.165274 3.730855 4.454457 4.668764 13 H 2.780709 3.574117 2.453985 3.857191 4.486287 14 C 3.567318 3.460147 3.950213 2.520324 2.648046 15 H 3.857191 3.648177 4.486287 2.780709 2.453985 16 H 4.454457 4.278063 4.668764 3.512251 3.730855 6 7 8 9 10 6 H 0.000000 7 C 2.752260 0.000000 8 H 3.198257 1.089734 0.000000 9 C 2.152390 3.876943 4.281144 0.000000 10 H 2.542419 4.281144 4.899055 1.089734 0.000000 11 C 3.460147 1.331745 2.097412 4.858030 5.045780 12 H 4.278063 2.117234 2.446716 5.830233 6.080535 13 H 3.648177 2.114204 3.076182 4.943341 4.891688 14 C 3.252448 4.858030 5.045780 1.331745 2.097412 15 H 3.574117 4.943341 4.891688 2.114204 3.076182 16 H 4.165274 5.830233 6.080535 2.117234 2.446716 11 12 13 14 15 11 C 0.000000 12 H 1.085304 0.000000 13 H 1.086822 1.846590 0.000000 14 C 5.976397 6.902154 6.169976 0.000000 15 H 6.169976 6.995727 6.540815 1.086822 0.000000 16 H 6.902154 7.868794 6.995727 1.085304 1.846590 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754266 0.172927 -0.103663 2 1 0 -0.892284 1.239356 0.118379 3 1 0 -1.358798 -0.398540 0.611286 4 6 0 0.754266 -0.172927 0.103663 5 1 0 1.358798 0.398540 -0.611286 6 1 0 0.892284 -1.239356 -0.118379 7 6 0 -1.203538 -0.128385 -1.514162 8 1 0 -0.721711 0.459099 -2.295332 9 6 0 1.203538 0.128385 1.514162 10 1 0 0.721711 -0.459099 2.295332 11 6 0 -2.101017 -1.055246 -1.844319 12 1 0 -2.378154 -1.245341 -2.876280 13 1 0 -2.598923 -1.659085 -1.090231 14 6 0 2.101017 1.055246 1.844319 15 1 0 2.598923 1.659085 1.090231 16 1 0 2.378154 1.245341 2.876280 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6721775 1.3480673 1.3304600 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5919142975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4908005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336331747 A.U. after 13 cycles Convg = 0.4151D-08 -V/T = 2.0093 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4654599. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.89D+01 4.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 7.66D+00 7.35D-01. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.24D-01 9.80D-02. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.36D-03 8.29D-03. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 8.56D-06 4.88D-04. 13 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-08 1.57D-05. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.50D-11 5.66D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.68D-14 1.81D-08. Inverted reduced A of dimension 152 with in-core refinement. Isotropic polarizability for W= 0.000000 59.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.12425 -10.12413 -10.12312 -10.12233 -10.11182 Alpha occ. eigenvalues -- -10.11182 -0.81141 -0.77302 -0.71316 -0.63283 Alpha occ. eigenvalues -- -0.55668 -0.54821 -0.48018 -0.46329 -0.44481 Alpha occ. eigenvalues -- -0.40558 -0.40385 -0.38255 -0.35185 -0.33891 Alpha occ. eigenvalues -- -0.32940 -0.26345 -0.24853 Alpha virt. eigenvalues -- 0.02144 0.03290 0.13148 0.13209 0.14947 Alpha virt. eigenvalues -- 0.16359 0.17447 0.18151 0.20757 0.20861 Alpha virt. eigenvalues -- 0.21081 0.22321 0.25609 0.33077 0.33778 Alpha virt. eigenvalues -- 0.41546 0.41865 0.64711 0.67382 0.69827 Alpha virt. eigenvalues -- 0.71444 0.73599 0.73767 0.74297 0.76052 Alpha virt. eigenvalues -- 0.82392 0.83173 0.84560 0.84641 0.85961 Alpha virt. eigenvalues -- 0.89846 0.95523 0.97992 1.00877 1.02349 Alpha virt. eigenvalues -- 1.06580 1.06983 1.08390 1.08913 1.12578 Alpha virt. eigenvalues -- 1.12747 1.15258 1.35796 1.39573 1.44858 Alpha virt. eigenvalues -- 1.49420 1.54041 1.71140 1.88448 1.95045 Alpha virt. eigenvalues -- 2.24689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.415420 0.362161 0.370301 0.249259 -0.042015 -0.046570 2 H 0.362161 0.540308 -0.027348 -0.046570 -0.002345 0.004067 3 H 0.370301 -0.027348 0.541207 -0.042015 0.003517 -0.002345 4 C 0.249259 -0.046570 -0.042015 5.415420 0.370301 0.362161 5 H -0.042015 -0.002345 0.003517 0.370301 0.541207 -0.027348 6 H -0.046570 0.004067 -0.002345 0.362161 -0.027348 0.540308 7 C 0.301133 -0.040405 -0.044380 -0.067649 -0.000432 0.000659 8 H -0.048949 -0.001229 0.003242 -0.000492 0.002755 0.000023 9 C -0.067649 0.000659 -0.000432 0.301133 -0.044380 -0.040405 10 H -0.000492 0.000023 0.002755 -0.048949 0.003242 -0.001229 11 C -0.073053 0.001514 -0.002106 0.000510 0.000071 0.001348 12 H 0.003592 -0.000088 0.000030 -0.000078 0.000001 -0.000020 13 H -0.006053 0.000077 0.004889 0.000092 0.000010 0.000070 14 C 0.000510 0.001348 0.000071 -0.073053 -0.002106 0.001514 15 H 0.000092 0.000070 0.000010 -0.006053 0.004889 0.000077 16 H -0.000078 -0.000020 0.000001 0.003592 0.000030 -0.000088 7 8 9 10 11 12 1 C 0.301133 -0.048949 -0.067649 -0.000492 -0.073053 0.003592 2 H -0.040405 -0.001229 0.000659 0.000023 0.001514 -0.000088 3 H -0.044380 0.003242 -0.000432 0.002755 -0.002106 0.000030 4 C -0.067649 -0.000492 0.301133 -0.048949 0.000510 -0.000078 5 H -0.000432 0.002755 -0.044380 0.003242 0.000071 0.000001 6 H 0.000659 0.000023 -0.040405 -0.001229 0.001348 -0.000020 7 C 5.139139 0.382983 0.003999 -0.000013 0.567616 -0.043698 8 H 0.382983 0.527321 -0.000013 0.000001 -0.045592 -0.004597 9 C 0.003999 -0.000013 5.139139 0.382983 -0.000049 0.000001 10 H -0.000013 0.000001 0.382983 0.527321 0.000001 0.000000 11 C 0.567616 -0.045592 -0.000049 0.000001 5.165110 0.378419 12 H -0.043698 -0.004597 0.000001 0.000000 0.378419 0.514029 13 H -0.050526 0.003551 -0.000003 0.000000 0.382109 -0.030299 14 C -0.000049 0.000001 0.567616 -0.045592 0.000000 0.000000 15 H -0.000003 0.000000 -0.050526 0.003551 0.000000 0.000000 16 H 0.000001 0.000000 -0.043698 -0.004597 0.000000 0.000000 13 14 15 16 1 C -0.006053 0.000510 0.000092 -0.000078 2 H 0.000077 0.001348 0.000070 -0.000020 3 H 0.004889 0.000071 0.000010 0.000001 4 C 0.000092 -0.073053 -0.006053 0.003592 5 H 0.000010 -0.002106 0.004889 0.000030 6 H 0.000070 0.001514 0.000077 -0.000088 7 C -0.050526 -0.000049 -0.000003 0.000001 8 H 0.003551 0.000001 0.000000 0.000000 9 C -0.000003 0.567616 -0.050526 -0.043698 10 H 0.000000 -0.045592 0.003551 -0.004597 11 C 0.382109 0.000000 0.000000 0.000000 12 H -0.030299 0.000000 0.000000 0.000000 13 H 0.518283 0.000000 0.000000 0.000000 14 C 0.000000 5.165110 0.382109 0.378419 15 H 0.000000 0.382109 0.518283 -0.030299 16 H 0.000000 0.378419 -0.030299 0.514029 Mulliken atomic charges: 1 1 C -0.417607 2 H 0.207778 3 H 0.192602 4 C -0.417607 5 H 0.192602 6 H 0.207778 7 C -0.148375 8 H 0.180995 9 C -0.148375 10 H 0.180995 11 C -0.375900 12 H 0.182708 13 H 0.177799 14 C -0.375900 15 H 0.177799 16 H 0.182708 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017228 4 C -0.017228 7 C 0.032620 9 C 0.032620 11 C -0.015392 14 C -0.015392 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.056737 2 H -0.016484 3 H -0.018229 4 C 0.056737 5 H -0.018229 6 H -0.016484 7 C 0.040361 8 H 0.006601 9 C 0.040361 10 H 0.006601 11 C -0.131416 12 H 0.029037 13 H 0.033393 14 C -0.131416 15 H 0.033393 16 H 0.029037 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.022023 2 H 0.000000 3 H 0.000000 4 C 0.022023 5 H 0.000000 6 H 0.000000 7 C 0.046962 8 H 0.000000 9 C 0.046962 10 H 0.000000 11 C -0.068985 12 H 0.000000 13 H 0.000000 14 C -0.068985 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 918.9595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9281 YY= -38.4972 ZZ= -36.7341 XY= 2.5127 XZ= -0.5302 YZ= -0.7425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5416 YY= -0.1107 ZZ= 1.6523 XY= 2.5127 XZ= -0.5302 YZ= -0.7425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.3571 YYYY= -167.6322 ZZZZ= -483.9667 XXXY= -74.0267 XXXZ= -235.3657 YYYX= -95.8039 YYYZ= -89.5904 ZZZX= -203.5069 ZZZY= -80.0571 XXYY= -111.9476 XXZZ= -176.9914 YYZZ= -116.4447 XXYZ= -14.7340 YYXZ= -72.9201 ZZXY= -20.2745 N-N= 2.115919142975D+02 E-N=-9.622867472784D+02 KE= 2.311848112062D+02 Symmetry AG KE= 1.171290058857D+02 Symmetry AU KE= 1.140558053206D+02 Exact polarizability: 60.961 24.560 53.274 15.502 8.208 63.340 Approx polarizability: 80.985 39.979 80.995 14.242 9.314 78.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -21.4652 -8.8258 0.0003 0.0004 0.0006 11.6661 Low frequencies --- 68.8380 77.5727 114.4365 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- 68.8380 77.5727 114.3722 Red. masses -- 2.7377 2.6900 2.5178 Frc consts -- 0.0076 0.0095 0.0194 IR Inten -- 0.0178 0.0685 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.02 0.06 0.14 -0.11 0.03 0.14 0.01 2 1 -0.12 0.08 0.02 0.08 0.17 -0.24 0.24 0.18 -0.05 3 1 -0.10 0.07 0.01 0.08 0.24 -0.01 -0.06 0.30 0.05 4 6 -0.10 0.08 0.02 0.06 0.14 -0.11 -0.03 -0.14 -0.01 5 1 -0.10 0.07 0.01 0.08 0.24 -0.01 0.06 -0.30 -0.05 6 1 -0.12 0.08 0.02 0.08 0.17 -0.24 -0.24 -0.18 0.05 7 6 -0.07 0.07 0.01 -0.01 -0.05 -0.05 -0.03 0.13 0.03 8 1 -0.23 0.23 0.03 -0.05 -0.18 -0.17 -0.18 0.23 0.01 9 6 -0.07 0.07 0.01 -0.01 -0.05 -0.05 0.03 -0.13 -0.03 10 1 -0.23 0.23 0.03 -0.05 -0.18 -0.17 0.18 -0.23 -0.01 11 6 0.17 -0.15 -0.02 -0.05 -0.09 0.15 0.14 -0.05 0.08 12 1 0.21 -0.17 -0.03 -0.11 -0.26 0.20 0.12 -0.10 0.09 13 1 0.33 -0.31 -0.05 -0.01 0.04 0.28 0.31 -0.15 0.10 14 6 0.17 -0.15 -0.02 -0.05 -0.09 0.15 -0.14 0.05 -0.08 15 1 0.33 -0.31 -0.05 -0.01 0.04 0.28 -0.31 0.15 -0.10 16 1 0.21 -0.17 -0.03 -0.11 -0.26 0.20 -0.12 0.10 -0.09 4 5 6 AU AG AG Frequencies -- 232.1698 353.4923 409.2637 Red. masses -- 1.7508 2.4267 1.9486 Frc consts -- 0.0556 0.1787 0.1923 IR Inten -- 0.3127 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.08 -0.04 0.00 -0.03 0.10 -0.01 0.06 0.08 2 1 0.12 -0.10 0.07 -0.05 -0.06 0.23 0.15 0.11 -0.07 3 1 0.15 -0.13 -0.05 0.08 -0.17 0.05 0.02 0.23 0.24 4 6 0.11 -0.08 -0.04 0.00 0.03 -0.10 0.01 -0.06 -0.08 5 1 0.15 -0.13 -0.05 -0.08 0.17 -0.05 -0.02 -0.23 -0.24 6 1 0.12 -0.10 0.07 0.05 0.06 -0.23 -0.15 -0.11 0.07 7 6 -0.08 0.08 -0.01 0.13 0.01 0.10 -0.06 -0.06 0.13 8 1 -0.35 0.29 -0.02 0.37 -0.15 0.12 0.08 -0.12 0.16 9 6 -0.08 0.08 -0.01 -0.13 -0.01 -0.10 0.06 0.06 -0.13 10 1 -0.35 0.29 -0.02 -0.37 0.15 -0.12 -0.08 0.12 -0.16 11 6 -0.02 0.00 0.04 0.10 0.06 0.11 -0.01 -0.02 -0.10 12 1 -0.25 0.13 0.08 0.24 -0.09 0.10 0.27 0.07 -0.19 13 1 0.25 -0.19 0.07 -0.09 0.25 0.14 -0.25 -0.06 -0.28 14 6 -0.02 0.00 0.04 -0.10 -0.06 -0.11 0.01 0.02 0.10 15 1 0.25 -0.19 0.07 0.09 -0.25 -0.14 0.25 0.06 0.28 16 1 -0.25 0.13 0.08 -0.24 0.09 -0.10 -0.27 -0.07 0.19 7 8 9 AU AG AU Frequencies -- 469.2819 630.5369 679.9148 Red. masses -- 1.9409 1.5938 1.5055 Frc consts -- 0.2518 0.3733 0.4100 IR Inten -- 2.5112 0.0000 30.6158 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.03 -0.06 0.02 0.00 -0.06 0.02 0.01 2 1 0.19 0.12 -0.18 -0.06 -0.02 0.19 -0.09 0.05 -0.18 3 1 0.12 0.26 0.21 -0.02 -0.12 -0.09 -0.16 0.12 0.01 4 6 0.09 0.07 0.03 0.06 -0.02 0.00 -0.06 0.02 0.01 5 1 0.12 0.26 0.21 0.02 0.12 0.09 -0.16 0.12 0.01 6 1 0.19 0.12 -0.18 0.06 0.02 -0.19 -0.09 0.05 -0.18 7 6 -0.06 -0.07 0.09 -0.10 0.08 -0.06 0.10 -0.08 -0.02 8 1 -0.13 0.00 0.10 0.13 -0.16 -0.10 -0.12 0.16 0.03 9 6 -0.06 -0.07 0.09 0.10 -0.08 0.06 0.10 -0.08 -0.02 10 1 -0.13 0.00 0.10 -0.13 0.16 0.10 -0.12 0.16 0.03 11 6 -0.04 -0.03 -0.09 -0.01 -0.04 -0.02 0.00 0.02 0.01 12 1 0.05 0.22 -0.17 0.28 -0.42 -0.03 -0.38 0.32 0.06 13 1 -0.11 -0.22 -0.29 -0.21 0.22 0.05 0.25 -0.17 0.02 14 6 -0.04 -0.03 -0.09 0.01 0.04 0.02 0.00 0.02 0.01 15 1 -0.11 -0.22 -0.29 0.21 -0.22 -0.05 0.25 -0.17 0.02 16 1 0.05 0.22 -0.17 -0.28 0.42 0.03 -0.38 0.32 0.06 10 11 12 AU AU AG Frequencies -- 800.4547 928.7213 957.1493 Red. masses -- 1.2290 2.7057 1.6497 Frc consts -- 0.4639 1.3750 0.8905 IR Inten -- 5.1481 0.5861 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.00 0.06 0.04 0.20 0.08 -0.02 -0.11 2 1 -0.42 -0.03 0.25 0.11 0.05 0.20 -0.03 -0.06 0.01 3 1 0.29 -0.35 -0.11 0.01 0.07 0.18 0.02 -0.11 -0.23 4 6 0.02 0.08 0.00 0.06 0.04 0.20 -0.08 0.02 0.11 5 1 0.29 -0.35 -0.11 0.01 0.07 0.18 -0.02 0.11 0.23 6 1 -0.42 -0.03 0.25 0.11 0.05 0.20 0.03 0.06 -0.01 7 6 0.02 -0.04 0.00 0.00 0.00 -0.14 -0.01 0.01 0.05 8 1 -0.07 -0.03 -0.05 0.04 0.05 -0.08 -0.10 -0.13 -0.11 9 6 0.02 -0.04 0.00 0.00 0.00 -0.14 0.01 -0.01 -0.05 10 1 -0.07 -0.03 -0.05 0.04 0.05 -0.08 0.10 0.13 0.11 11 6 -0.02 -0.02 -0.01 -0.05 -0.04 -0.10 -0.02 0.04 0.07 12 1 -0.04 0.10 -0.03 -0.34 -0.37 0.03 0.47 0.08 -0.08 13 1 -0.05 -0.07 -0.07 0.16 0.12 0.18 -0.07 -0.28 -0.22 14 6 -0.02 -0.02 -0.01 -0.05 -0.04 -0.10 0.02 -0.04 -0.07 15 1 -0.05 -0.07 -0.07 0.16 0.12 0.18 0.07 0.28 0.22 16 1 -0.04 0.10 -0.03 -0.34 -0.37 0.03 -0.47 -0.08 0.08 13 14 15 AG AU AG Frequencies -- 969.5848 970.5261 987.0515 Red. masses -- 1.3440 1.3399 3.0282 Frc consts -- 0.7444 0.7436 1.7382 IR Inten -- 0.0000 103.6229 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 0.00 0.00 0.00 0.25 0.04 0.12 2 1 0.00 0.01 -0.11 0.03 0.00 0.01 0.23 -0.02 0.38 3 1 -0.03 0.08 0.11 0.00 0.01 0.01 0.31 -0.12 0.05 4 6 0.04 0.02 -0.03 0.00 0.00 0.00 -0.25 -0.04 -0.12 5 1 0.03 -0.08 -0.11 0.00 0.01 0.01 -0.31 0.12 -0.05 6 1 0.00 -0.01 0.11 0.03 0.00 0.01 -0.23 0.02 -0.38 7 6 0.02 -0.02 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.08 8 1 0.08 0.04 0.08 -0.02 0.03 0.00 0.03 -0.13 -0.16 9 6 -0.02 0.02 0.01 -0.03 0.02 0.00 -0.01 0.01 0.08 10 1 -0.08 -0.04 -0.08 -0.02 0.03 0.00 -0.03 0.13 0.16 11 6 -0.07 0.08 -0.01 0.08 -0.08 -0.01 -0.05 -0.02 -0.05 12 1 0.21 -0.39 0.00 -0.34 0.31 0.03 -0.10 -0.15 -0.02 13 1 0.42 -0.24 0.06 -0.38 0.36 0.04 0.11 -0.11 -0.01 14 6 0.07 -0.08 0.01 0.08 -0.08 -0.01 0.05 0.02 0.05 15 1 -0.42 0.24 -0.06 -0.38 0.36 0.04 -0.11 0.11 0.01 16 1 -0.21 0.39 0.00 -0.34 0.31 0.03 0.10 0.15 0.02 16 17 18 AG AU AG Frequencies -- 1022.2553 1047.2677 1051.4082 Red. masses -- 1.9126 1.1042 1.2188 Frc consts -- 1.1776 0.7135 0.7938 IR Inten -- 0.0000 21.6829 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.15 0.04 0.00 0.00 0.00 0.01 -0.04 -0.02 2 1 -0.16 0.06 0.37 0.03 0.00 0.07 0.02 -0.02 -0.07 3 1 -0.09 -0.16 -0.19 -0.04 0.01 -0.03 -0.04 0.05 0.02 4 6 0.11 -0.15 -0.04 0.00 0.00 0.00 -0.01 0.04 0.02 5 1 0.09 0.16 0.19 -0.04 0.01 -0.03 0.04 -0.05 -0.02 6 1 0.16 -0.06 -0.37 0.03 0.00 0.07 -0.02 0.02 0.07 7 6 0.05 -0.04 -0.02 -0.04 0.05 0.00 -0.06 0.06 0.01 8 1 0.01 -0.17 -0.15 0.38 -0.40 -0.08 0.44 -0.38 -0.01 9 6 -0.05 0.04 0.02 -0.04 0.05 0.00 0.06 -0.06 -0.01 10 1 -0.01 0.17 0.15 0.38 -0.40 -0.08 -0.44 0.38 0.01 11 6 -0.03 0.00 0.02 0.01 -0.01 0.01 0.02 -0.01 0.00 12 1 -0.06 0.21 -0.02 -0.18 0.22 0.01 -0.19 0.17 0.02 13 1 0.12 -0.30 -0.12 0.19 -0.23 -0.05 0.21 -0.17 0.00 14 6 0.03 0.00 -0.02 0.01 -0.01 0.01 -0.02 0.01 0.00 15 1 -0.12 0.30 0.12 0.19 -0.23 -0.05 -0.21 0.17 0.00 16 1 0.06 -0.21 0.02 -0.18 0.22 0.01 0.19 -0.17 -0.02 19 20 21 AU AG AU Frequencies -- 1092.1485 1213.7305 1278.2904 Red. masses -- 1.2789 2.0342 1.3436 Frc consts -- 0.8988 1.7656 1.2936 IR Inten -- 9.9610 0.0000 1.7781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.04 0.09 -0.11 -0.01 0.05 -0.05 2 1 -0.18 0.00 -0.19 -0.16 0.01 0.13 0.34 0.00 0.39 3 1 0.26 -0.03 0.16 0.08 -0.18 -0.28 -0.21 -0.07 -0.32 4 6 -0.01 -0.01 -0.05 -0.04 -0.09 0.11 -0.01 0.05 -0.05 5 1 0.26 -0.03 0.16 -0.08 0.18 0.28 -0.21 -0.07 -0.32 6 1 -0.18 0.00 -0.19 0.16 -0.01 -0.13 0.34 0.00 0.39 7 6 -0.03 -0.01 0.07 -0.02 -0.04 0.13 0.02 -0.04 0.08 8 1 0.23 0.07 0.29 0.11 0.07 0.29 -0.02 0.02 0.10 9 6 -0.03 -0.01 0.07 0.02 0.04 -0.13 0.02 -0.04 0.08 10 1 0.23 0.07 0.29 -0.11 -0.07 -0.29 -0.02 0.02 0.10 11 6 0.01 0.02 -0.06 -0.01 0.00 -0.08 -0.01 0.00 -0.05 12 1 -0.21 -0.19 0.05 -0.23 -0.24 0.03 -0.15 -0.12 0.01 13 1 0.21 0.15 0.19 0.17 0.16 0.18 0.08 0.05 0.07 14 6 0.01 0.02 -0.06 0.01 0.00 0.08 -0.01 0.00 -0.05 15 1 0.21 0.15 0.19 -0.17 -0.16 -0.18 0.08 0.05 0.07 16 1 -0.21 -0.19 0.05 0.23 0.24 -0.03 -0.15 -0.12 0.01 22 23 24 AU AG AG Frequencies -- 1320.3394 1344.7629 1368.4454 Red. masses -- 1.2737 1.1127 1.2576 Frc consts -- 1.3082 1.1855 1.3875 IR Inten -- 0.1860 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.03 0.02 0.04 0.01 -0.03 -0.03 -0.01 2 1 0.34 0.00 0.27 -0.46 0.04 -0.25 0.27 -0.03 0.14 3 1 0.39 -0.01 0.34 0.31 -0.04 0.20 -0.06 0.02 0.01 4 6 -0.09 0.01 -0.03 -0.02 -0.04 -0.01 0.03 0.03 0.01 5 1 0.39 -0.01 0.34 -0.31 0.04 -0.20 0.06 -0.02 -0.01 6 1 0.34 0.00 0.27 0.46 -0.04 0.25 -0.27 0.03 -0.14 7 6 0.02 -0.01 -0.05 -0.03 -0.01 -0.01 -0.02 -0.03 0.05 8 1 0.07 0.09 0.07 -0.12 -0.14 -0.16 -0.33 -0.30 -0.34 9 6 0.02 -0.01 -0.05 0.03 0.01 0.01 0.02 0.03 -0.05 10 1 0.07 0.09 0.07 0.12 0.14 0.16 0.33 0.30 0.34 11 6 -0.01 -0.01 0.03 0.03 0.03 0.00 0.04 0.05 -0.04 12 1 0.04 0.10 -0.01 0.05 0.05 -0.01 -0.02 -0.01 0.00 13 1 -0.02 -0.06 -0.04 0.08 0.08 0.06 0.17 0.16 0.14 14 6 -0.01 -0.01 0.03 -0.03 -0.03 0.00 -0.04 -0.05 0.04 15 1 -0.02 -0.06 -0.04 -0.08 -0.08 -0.06 -0.17 -0.16 -0.14 16 1 0.04 0.10 -0.01 -0.05 -0.05 0.01 0.02 0.01 0.00 25 26 27 AU AG AG Frequencies -- 1369.0393 1380.3683 1505.4418 Red. masses -- 1.2357 1.2745 1.1777 Frc consts -- 1.3645 1.4308 1.5726 IR Inten -- 1.5403 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.06 0.01 -0.09 0.02 0.00 0.00 2 1 -0.04 0.01 -0.04 0.28 0.00 0.17 -0.03 -0.03 0.15 3 1 -0.11 -0.01 -0.14 0.51 -0.08 0.31 -0.10 0.09 -0.01 4 6 0.03 0.01 0.00 0.06 -0.01 0.09 -0.02 0.00 0.00 5 1 -0.11 -0.01 -0.14 -0.51 0.08 -0.31 0.10 -0.09 0.01 6 1 -0.04 0.01 -0.04 -0.28 0.00 -0.17 0.03 0.03 -0.15 7 6 0.02 0.04 -0.04 0.01 0.00 -0.02 -0.05 -0.05 -0.04 8 1 0.34 0.32 0.37 0.08 0.06 0.07 0.08 0.08 0.15 9 6 0.02 0.04 -0.04 -0.01 0.00 0.02 0.05 0.05 0.04 10 1 0.34 0.32 0.37 -0.08 -0.06 -0.07 -0.08 -0.08 -0.15 11 6 -0.05 -0.05 0.03 -0.01 0.00 0.01 -0.01 -0.01 0.01 12 1 -0.02 -0.03 0.01 0.03 0.06 -0.01 0.31 0.35 -0.13 13 1 -0.19 -0.18 -0.16 0.01 -0.03 0.00 0.21 0.20 0.31 14 6 -0.05 -0.05 0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 15 1 -0.19 -0.18 -0.16 -0.01 0.03 0.00 -0.21 -0.20 -0.31 16 1 -0.02 -0.03 0.01 -0.03 -0.06 0.01 -0.31 -0.35 0.13 28 29 30 AU AG AU Frequencies -- 1509.0518 1537.5298 1549.8766 Red. masses -- 1.1854 1.0854 1.0992 Frc consts -- 1.5904 1.5118 1.5557 IR Inten -- 2.7878 0.0000 10.7006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.02 0.02 0.05 0.03 -0.02 -0.05 2 1 0.03 0.01 -0.09 0.28 0.13 -0.38 -0.30 -0.14 0.37 3 1 0.09 -0.05 0.05 0.10 -0.42 -0.23 -0.13 0.43 0.21 4 6 -0.02 -0.01 -0.01 0.02 -0.02 -0.05 0.03 -0.02 -0.05 5 1 0.09 -0.05 0.05 -0.10 0.42 0.23 -0.13 0.43 0.21 6 1 0.03 0.01 -0.09 -0.28 -0.13 0.38 -0.30 -0.14 0.37 7 6 0.05 0.05 0.04 -0.02 -0.01 -0.01 0.01 0.00 0.00 8 1 -0.10 -0.09 -0.16 0.03 0.01 0.03 -0.01 0.01 -0.01 9 6 0.05 0.05 0.04 0.02 0.01 0.01 0.01 0.00 0.00 10 1 -0.10 -0.09 -0.16 -0.03 -0.01 -0.03 -0.01 0.01 -0.01 11 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.32 -0.35 0.14 0.07 0.08 -0.03 -0.04 -0.05 0.02 13 1 -0.22 -0.20 -0.32 0.05 0.04 0.07 -0.03 -0.02 -0.04 14 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.22 -0.20 -0.32 -0.05 -0.04 -0.07 -0.03 -0.02 -0.04 16 1 -0.32 -0.35 0.14 -0.07 -0.08 0.03 -0.04 -0.05 0.02 31 32 33 AG AU AG Frequencies -- 1716.1150 1718.4236 3039.6992 Red. masses -- 4.0649 4.1414 1.0563 Frc consts -- 7.0533 7.2055 5.7506 IR Inten -- 0.0000 16.8930 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.03 -0.02 -0.02 0.02 -0.03 -0.03 2 1 0.08 0.00 0.11 -0.04 -0.01 -0.10 -0.06 0.57 0.11 3 1 -0.05 -0.03 -0.07 0.07 0.02 0.09 -0.21 -0.22 0.25 4 6 -0.01 -0.02 -0.01 -0.03 -0.02 -0.02 -0.02 0.03 0.03 5 1 0.05 0.03 0.07 0.07 0.02 0.09 0.21 0.22 -0.25 6 1 -0.08 0.00 -0.11 -0.04 -0.01 -0.10 0.06 -0.57 -0.11 7 6 -0.18 -0.18 -0.10 0.18 0.18 0.11 0.00 0.00 0.00 8 1 0.07 0.05 0.26 -0.07 -0.05 -0.27 -0.01 0.00 0.01 9 6 0.18 0.18 0.10 0.18 0.18 0.11 0.00 0.00 0.00 10 1 -0.07 -0.05 -0.26 -0.07 -0.05 -0.27 0.01 0.00 -0.01 11 6 0.17 0.17 0.07 -0.17 -0.17 -0.07 0.00 0.00 0.00 12 1 -0.15 -0.18 0.25 0.15 0.17 -0.25 0.00 0.00 0.00 13 1 -0.11 -0.08 -0.35 0.10 0.07 0.35 0.00 0.00 -0.01 14 6 -0.17 -0.17 -0.07 -0.17 -0.17 -0.07 0.00 0.00 0.00 15 1 0.11 0.08 0.35 0.10 0.07 0.35 0.00 0.00 0.01 16 1 0.15 0.18 -0.25 0.15 0.17 -0.25 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3049.6405 3074.5929 3097.5337 Red. masses -- 1.0576 1.0997 1.1029 Frc consts -- 5.7955 6.1251 6.2347 IR Inten -- 39.9936 0.0000 19.3095 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.02 -0.06 0.02 -0.02 -0.06 0.02 2 1 -0.06 0.54 0.10 -0.05 0.37 0.09 -0.06 0.41 0.09 3 1 -0.24 -0.24 0.28 0.32 0.30 -0.38 0.30 0.28 -0.35 4 6 0.02 -0.03 -0.03 0.02 0.06 -0.02 -0.02 -0.06 0.02 5 1 -0.24 -0.24 0.28 -0.32 -0.30 0.38 0.30 0.28 -0.35 6 1 -0.06 0.54 0.10 0.05 -0.37 -0.09 -0.06 0.41 0.09 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 8 1 0.01 0.01 -0.01 -0.04 -0.05 0.06 -0.08 -0.10 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 10 1 0.01 0.01 -0.01 0.04 0.05 -0.06 -0.08 -0.10 0.13 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 37 38 39 AG AU AU Frequencies -- 3138.4550 3140.2995 3150.6330 Red. masses -- 1.0793 1.0787 1.0717 Frc consts -- 6.2634 6.2676 6.2677 IR Inten -- 0.0000 42.9069 9.3451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 2 1 0.01 -0.05 -0.01 0.01 -0.09 -0.02 0.00 -0.03 -0.01 3 1 -0.03 -0.03 0.04 -0.08 -0.08 0.10 -0.02 -0.02 0.02 4 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 1 0.03 0.03 -0.04 -0.08 -0.08 0.10 -0.02 -0.02 0.02 6 1 -0.01 0.05 0.01 0.01 -0.09 -0.02 0.00 -0.03 -0.01 7 6 0.02 0.03 -0.04 0.02 0.03 -0.04 0.01 0.02 -0.01 8 1 -0.28 -0.35 0.46 -0.27 -0.33 0.44 -0.12 -0.15 0.20 9 6 -0.02 -0.03 0.04 0.02 0.03 -0.04 0.01 0.02 -0.01 10 1 0.28 0.35 -0.46 -0.27 -0.33 0.44 -0.12 -0.15 0.20 11 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.03 -0.03 0.00 12 1 -0.06 -0.04 -0.23 -0.06 -0.04 -0.24 0.09 0.06 0.35 13 1 -0.07 -0.08 0.11 -0.08 -0.09 0.12 0.24 0.29 -0.37 14 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.03 -0.03 0.00 15 1 0.07 0.08 -0.11 -0.08 -0.09 0.12 0.24 0.29 -0.37 16 1 0.06 0.04 0.23 -0.06 -0.04 -0.24 0.09 0.06 0.35 40 41 42 AG AG AU Frequencies -- 3150.7004 3228.1841 3228.2198 Red. masses -- 1.0706 1.1135 1.1135 Frc consts -- 6.2616 6.8368 6.8369 IR Inten -- 0.0000 0.0000 40.0836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 6 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 6 0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 8 1 -0.11 -0.14 0.18 -0.05 -0.06 0.07 0.05 0.06 -0.07 9 6 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 10 1 0.11 0.14 -0.18 0.05 0.06 -0.07 0.05 0.06 -0.07 11 6 -0.03 -0.03 0.00 0.00 0.01 -0.07 0.00 -0.01 0.07 12 1 0.09 0.06 0.36 0.14 0.10 0.52 -0.14 -0.10 -0.52 13 1 0.24 0.30 -0.38 -0.20 -0.24 0.29 0.20 0.24 -0.29 14 6 0.03 0.03 0.00 0.00 -0.01 0.07 0.00 -0.01 0.07 15 1 -0.24 -0.30 0.38 0.20 0.24 -0.29 0.20 0.24 -0.29 16 1 -0.09 -0.06 -0.36 -0.14 -0.10 -0.52 -0.14 -0.10 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 115.155741338.761931356.47914 X 0.70184 -0.42226 -0.57369 Y 0.26811 -0.58955 0.76194 Z 0.65995 0.68857 0.30056 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.75214 0.06470 0.06385 Rotational constants (GHZ): 15.67218 1.34807 1.33046 Zero-point vibrational energy 376652.5 (Joules/Mol) 90.02211 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.04 111.61 164.56 334.04 508.60 (Kelvin) 588.84 675.19 907.20 978.24 1151.67 1336.22 1377.12 1395.01 1396.37 1420.15 1470.80 1506.78 1512.74 1571.36 1746.29 1839.17 1899.67 1934.81 1968.89 1969.74 1986.04 2165.99 2171.19 2212.16 2229.92 2469.10 2472.43 4373.44 4387.75 4423.65 4456.65 4515.53 4518.18 4533.05 4533.15 4644.63 4644.68 Zero-point correction= 0.143459 (Hartree/Particle) Thermal correction to Energy= 0.150763 Thermal correction to Enthalpy= 0.151707 Thermal correction to Gibbs Free Energy= 0.111798 Sum of electronic and zero-point Energies= -233.192872 Sum of electronic and thermal Energies= -233.185569 Sum of electronic and thermal Enthalpies= -233.184625 Sum of electronic and thermal Free Energies= -233.224534 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.605 25.156 83.996 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.839 Vibrational 92.828 19.194 18.028 Vibration 1 0.598 1.969 4.186 Vibration 2 0.599 1.964 3.951 Vibration 3 0.607 1.938 3.193 Vibration 4 0.653 1.792 1.862 Vibration 5 0.730 1.568 1.151 Vibration 6 0.774 1.450 0.929 Vibration 7 0.826 1.318 0.740 Q Log10(Q) Ln(Q) Total Bot 0.377240D-51 -51.423382 -118.406713 Total V=0 0.365767D+15 14.563204 33.533017 Vib (Bot) 0.788448D-64 -64.103227 -147.603134 Vib (Bot) 1 0.299653D+01 0.476619 1.097455 Vib (Bot) 2 0.265583D+01 0.424200 0.976758 Vib (Bot) 3 0.178905D+01 0.252623 0.581686 Vib (Bot) 4 0.847529D+00 -0.071845 -0.165430 Vib (Bot) 5 0.520747D+00 -0.283373 -0.652491 Vib (Bot) 6 0.432532D+00 -0.363982 -0.838099 Vib (Bot) 7 0.359648D+00 -0.444122 -1.022630 Vib (V=0) 0.764468D+02 1.883359 4.336595 Vib (V=0) 1 0.353796D+01 0.548753 1.263550 Vib (V=0) 2 0.320249D+01 0.505487 1.163928 Vib (V=0) 3 0.235761D+01 0.372472 0.857648 Vib (V=0) 4 0.148403D+01 0.171441 0.394758 Vib (V=0) 5 0.122193D+01 0.087045 0.200428 Vib (V=0) 6 0.116112D+01 0.064878 0.149388 Vib (V=0) 7 0.111591D+01 0.047630 0.109671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163700D+06 5.214047 12.005788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010872 0.000001972 -0.000005192 2 1 0.000004624 0.000003606 0.000000044 3 1 -0.000001999 0.000005263 -0.000002648 4 6 0.000010872 -0.000001972 0.000005192 5 1 0.000001999 -0.000005263 0.000002648 6 1 -0.000004624 -0.000003606 -0.000000044 7 6 0.000001819 0.000005980 0.000013205 8 1 0.000003091 -0.000001285 0.000000031 9 6 -0.000001819 -0.000005980 -0.000013205 10 1 -0.000003091 0.000001285 -0.000000031 11 6 -0.000008175 0.000008617 0.000000975 12 1 -0.000003576 0.000006536 0.000000966 13 1 -0.000003815 0.000005557 0.000000342 14 6 0.000008175 -0.000008617 -0.000000975 15 1 0.000003815 -0.000005557 -0.000000342 16 1 0.000003576 -0.000006536 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013205 RMS 0.000005365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00047 0.00062 0.00123 0.00385 0.01129 Eigenvalues --- 0.01329 0.01482 0.02987 0.03114 0.03608 Eigenvalues --- 0.04838 0.05157 0.06357 0.06503 0.06890 Eigenvalues --- 0.07864 0.08539 0.09075 0.09126 0.12045 Eigenvalues --- 0.13784 0.14784 0.15858 0.17704 0.17809 Eigenvalues --- 0.21083 0.22212 0.24401 0.30883 0.42439 Eigenvalues --- 0.50068 0.55402 0.58467 0.67030 0.73782 Eigenvalues --- 0.79694 0.81917 0.84090 0.94259 0.95524 Eigenvalues --- 1.46531 1.46571 Angle between quadratic step and forces= 83.22 degrees. ClnCor: largest displacement from symmetrization is 1.48D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000004 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.42536 -0.00001 0.00000 -0.00005 -0.00005 -1.42541 Y1 0.32678 0.00000 0.00000 -0.00012 -0.00013 0.32666 Z1 -0.19589 -0.00001 0.00000 0.00002 0.00003 -0.19586 X2 -1.68617 0.00000 0.00000 -0.00018 -0.00019 -1.68636 Y2 2.34204 0.00000 0.00000 -0.00014 -0.00015 2.34190 Z2 0.22370 0.00000 0.00000 0.00006 0.00007 0.22377 X3 -2.56776 0.00000 0.00000 0.00004 0.00005 -2.56771 Y3 -0.75313 0.00001 0.00000 -0.00023 -0.00024 -0.75337 Z3 1.15516 0.00000 0.00000 0.00001 0.00002 1.15518 X4 1.42536 0.00001 0.00000 0.00005 0.00005 1.42541 Y4 -0.32678 0.00000 0.00000 0.00012 0.00013 -0.32666 Z4 0.19589 0.00001 0.00000 -0.00002 -0.00003 0.19586 X5 2.56776 0.00000 0.00000 -0.00004 -0.00005 2.56771 Y5 0.75313 -0.00001 0.00000 0.00023 0.00024 0.75337 Z5 -1.15516 0.00000 0.00000 -0.00001 -0.00002 -1.15518 X6 1.68617 0.00000 0.00000 0.00018 0.00019 1.68636 Y6 -2.34204 0.00000 0.00000 0.00014 0.00015 -2.34190 Z6 -0.22370 0.00000 0.00000 -0.00006 -0.00007 -0.22377 X7 -2.27436 0.00000 0.00000 0.00002 0.00001 -2.27434 Y7 -0.24261 0.00001 0.00000 -0.00014 -0.00015 -0.24276 Z7 -2.86135 0.00001 0.00000 0.00006 0.00007 -2.86129 X8 -1.36384 0.00000 0.00000 0.00022 0.00020 -1.36363 Y8 0.86757 0.00000 0.00000 -0.00028 -0.00028 0.86729 Z8 -4.33755 0.00000 0.00000 0.00007 0.00008 -4.33747 X9 2.27436 0.00000 0.00000 -0.00002 -0.00001 2.27434 Y9 0.24261 -0.00001 0.00000 0.00014 0.00015 0.24276 Z9 2.86135 -0.00001 0.00000 -0.00006 -0.00007 2.86129 X10 1.36384 0.00000 0.00000 -0.00022 -0.00020 1.36363 Y10 -0.86757 0.00000 0.00000 0.00028 0.00028 -0.86729 Z10 4.33755 0.00000 0.00000 -0.00007 -0.00008 4.33747 X11 -3.97035 -0.00001 0.00000 -0.00011 -0.00012 -3.97046 Y11 -1.99413 0.00001 0.00000 0.00002 0.00000 -1.99412 Z11 -3.48526 0.00000 0.00000 -0.00004 -0.00002 -3.48528 X12 -4.49406 0.00000 0.00000 -0.00004 -0.00005 -4.49411 Y12 -2.35335 0.00001 0.00000 0.00013 0.00011 -2.35324 Z12 -5.43538 0.00000 0.00000 -0.00008 -0.00006 -5.43544 X13 -4.91125 0.00000 0.00000 -0.00030 -0.00029 -4.91155 Y13 -3.13522 0.00001 0.00000 0.00008 0.00006 -3.13516 Z13 -2.06024 0.00000 0.00000 -0.00012 -0.00010 -2.06034 X14 3.97035 0.00001 0.00000 0.00011 0.00012 3.97046 Y14 1.99413 -0.00001 0.00000 -0.00002 0.00000 1.99412 Z14 3.48526 0.00000 0.00000 0.00004 0.00002 3.48528 X15 4.91125 0.00000 0.00000 0.00030 0.00029 4.91155 Y15 3.13522 -0.00001 0.00000 -0.00008 -0.00006 3.13516 Z15 2.06024 0.00000 0.00000 0.00012 0.00010 2.06034 X16 4.49406 0.00000 0.00000 0.00004 0.00005 4.49411 Y16 2.35335 -0.00001 0.00000 -0.00013 -0.00011 2.35324 Z16 5.43538 0.00000 0.00000 0.00008 0.00006 5.43544 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.184782D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP10|Freq|RB3LYP|3-21G*|C6H10|CG507|14-Feb-2011|0||# fr eq b3lyp/3-21g* geom=connectivity||Anti freq||0,1|C,-0.75426593,0.1729 2653,-0.10366258|H,-0.89228437,1.23935563,0.1183792|H,-1.35879833,-0.3 9854041,0.61128633|C,0.75426593,-0.17292653,0.10366258|H,1.35879833,0. 39854041,-0.61128633|H,0.89228437,-1.23935563,-0.1183792|C,-1.20353783 ,-0.12838499,-1.51416188|H,-0.72171072,0.4590988,-2.29533166|C,1.20353 783,0.12838499,1.51416188|H,0.72171072,-0.4590988,2.29533166|C,-2.1010 166,-1.05524618,-1.84431926|H,-2.37815439,-1.24534088,-2.87628005|H,-2 .59892302,-1.6590848,-1.09023069|C,2.1010166,1.05524618,1.84431926|H,2 .59892302,1.6590848,1.09023069|H,2.37815439,1.24534088,2.87628005||Ver sion=IA32W-G09RevB.01|State=1-AG|HF=-233.3363317|RMSD=4.151e-009|RMSF= 5.365e-006|ZeroPoint=0.1434594|Thermal=0.1507629|Dipole=0.,0.,0.|Dipol eDeriv=0.068232,-0.0294202,-0.0210759,-0.0396166,0.1156146,-0.0286029, 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Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 4 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 16:54:57 2011.